N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 502763
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H17N7O2/c24-16(12-10-23-8-7-17-9-13(23)20-12)19-6-4-14-21-15(22-25-14)11-3-1-2-5-18-11/h1-3,5,10,17H,4,6-9H2,(H,19,24)
• InChIKey: MTCSJEUZVZBPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.312925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.72963107
• LogD (pH = 7.4): 0.32114983
• Log P: 0.3822476
• 摩尔折射率: 100.2559 cm^3
• 极化性: 34.053463 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.53
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5